3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid

C32H30F3N5O5S — CID 163394177

About 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid

3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid (PubChem CID 163394177) has the molecular formula C32H30F3N5O5S and a molecular weight of 653.68 g/mol. Its IUPAC name is 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid
• PubChem CID: 163394177
• Molecular Formula: C32H30F3N5O5S
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.19
• IUPAC Name: 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid
• SMILES: CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4cc(F)cc(C(=O)O)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C32H30F3N5O5S/c1-3-45-30(43)25-24(37-27(28-36-8-10-46-28)38-26(25)22-5-4-6-23(34)17(22)2)16-39-9-7-32(35)19(14-39)15-40(31(32)44)21-12-18(29(41)42)11-20(33)13-21/h4-6,8,10-13,19,26H,3,7,9,14-16H2,1-2H3,(H,37,38)(H,41,42)/t19-,26-,32+/m0/s1
• InChIKey: XKMQNAJIQQDBRH-ZBVFCZEXSA-N
• XLogP: 4.41
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid?

The IUPAC name of 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid (CID 163394177) is 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid.

What is the SMILES notation for 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid?

The canonical SMILES for 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid is CCOC(=O)C1=C(CN2CC[C@]3(F)C(=O)N(c4cc(F)cc(C(=O)O)c4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid?

The InChIKey is XKMQNAJIQQDBRH-ZBVFCZEXSA-N. The full InChI is InChI=1S/C32H30F3N5O5S/c1-3-45-30(43)25-24(37-27(28-36-8-10-46-28)38-26(25)22-5-4-6-23(34)17(22)2)16-39-9-7-32(35)19(14-39)15-40(31(32)44)21-12-18(29(41)42)11-20(33)13-21/h4-6,8,10-13,19,26H,3,7,9,14-16H2,1-2H3,(H,37,38)(H,41,42)/t19-,26-,32+/m0/s1.

What are the key properties of 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid?

3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid has a molecular weight of 653.68 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aR)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 163394177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).